Materials Data on K6Co2O7 by Materials Project

Abstract

K6Co2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.08 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.03 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.34 Å. Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.79–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Co4+ atom.